Geometry & MOs

Info

ID:	310605
PubChem CID:	126583666
Reduced:	ClSF3O3N5C22H23 (1)
Stoich.:	ABC3D3E5F22G23 (1)
Weight, g/mol:	595.207625
ΔH_f, kcal/mol:	-181.04
Dipole, Da:	3.6
IP(EA), eV:	-8.9(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1R,5R,6S)-5-[5-[[5-(difluoromethoxy)pyridine-2-carbonyl]amino]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1lambda6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@]1([C@@H]2CCN=[S@]2(=O)C(C(=N1)N)(C)C)C3=C(C=CC(=C3)NC(=O)C4=C(C=C(C=N4)OC(F)F)Cl)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@]1([C@@H]2CCN=[S@]2(=O)C(C(=N1)N)(C)C)C3=C(C=CC(=C3)NC(=O)C4=C(C=C(C=N4)OC(F)F)Cl)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):